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#$Date: 2021-11-10 02:13:04 +0200 (Wed, 10 Nov 2021) $
#$Revision: 270556 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708764.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708764
loop_
_publ_author_name
'Fang, Wei-hui'
'Muller, Rosa'
'Jethwa, Rajesh Bharat'
'Riesgo-González, Victor'
'Li, Ning'
'Pike, Sebastian D.'
'Bond, Andrew David'
'Luo, He-Kuan'
'Zhang, Chen'
'Wright, Dominic S.'
_publ_section_title
;
 Titanium Compounds Containing Naturally Occurring Dye Molecules
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03377H
_journal_year                    2021
_chemical_formula_moiety         'C49 H63 Cl2 Ho O15 Ti2, C3 H8 O'
_chemical_formula_sum            'C52 H71 Cl2 Ho O16 Ti2'
_chemical_formula_weight         1283.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-07-03 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.2507(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4543(5)
_cell_length_b                   13.9595(3)
_cell_length_c                   21.5029(5)
_cell_measurement_reflns_used    9188
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.66
_cell_measurement_theta_min      3.92
_cell_volume                     5725.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35329
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        66.796
_diffrn_reflns_theta_max         66.796
_diffrn_reflns_theta_min         2.409
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    6.188
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         9949
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0386P)²+7.7541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8180
_reflns_number_total             9949
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03377h2.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708764
_cambridge_user_name             'Weihui Fang'
_cambridge_user_crsid            wf250
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             wf016-5
_cambridge_data_id               DW_B2_0233
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.438
_shelx_estimated_absorpt_t_max   0.577
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.32022(2) 0.24387(2) 0.55516(2) 0.02934(8) Uani 1 1 d . . . . .
Ti1 Ti 0.26087(3) 0.36736(4) 0.66679(3) 0.02998(14) Uani 1 1 d . . . . .
Ti2 Ti 0.25015(3) 0.05236(4) 0.43728(3) 0.03105(14) Uani 1 1 d . . . . .
Cl1 Cl 0.24626(5) 0.36452(6) 0.45372(5) 0.0460(2) Uani 1 1 d . . . . .
Cl2 Cl 0.40425(5) 0.11980(6) 0.64528(5) 0.0478(2) Uani 1 1 d . . . . .
O1 O 0.17549(12) -0.03640(16) 0.44261(12) 0.0357(5) Uani 1 1 d . . . . .
O2 O 0.23517(11) 0.12372(14) 0.51419(11) 0.0284(5) Uani 1 1 d . . . . .
O3 O 0.02548(13) -0.06898(17) 0.58485(13) 0.0439(6) Uani 1 1 d . . . . .
O4 O 0.24741(12) 0.24519(14) 0.60940(11) 0.0308(5) Uani 1 1 d . . . . .
O5 O 0.30033(13) 0.49513(15) 0.69325(12) 0.0350(5) Uani 1 1 d . . . . .
O6 O 0.33651(11) 0.37209(14) 0.62847(11) 0.0297(5) Uani 1 1 d . . . . .
O7 O 0.42003(12) 0.32543(15) 0.56925(12) 0.0352(5) Uani 1 1 d . . . . .
O8 O 0.54586(14) 0.67044(17) 0.64367(15) 0.0501(7) Uani 1 1 d . . . . .
O9 O 0.19395(14) 0.41838(18) 0.56181(13) 0.0456(6) Uani 1 1 d . . . . .
H1 H 0.207816 0.401399 0.523698 0.068 Uiso 1 1 d R U . . .
O10 O 0.18750(14) 0.39150(17) 0.68274(13) 0.0429(6) Uani 1 1 d . . . . .
O11 O 0.31604(14) 0.30458(17) 0.74461(12) 0.0447(6) Uani 1 1 d . . . . .
O12 O 0.18313(13) 0.11289(18) 0.36696(12) 0.0447(6) Uani 1 1 d D . . . .
O13 O 0.32341(12) 0.14905(14) 0.46936(11) 0.0306(5) Uani 1 1 d . . . . .
O14 O 0.27605(13) -0.03112(16) 0.39047(12) 0.0419(6) Uani 1 1 d D . . . .
O15 O 0.31751(13) -0.03107(16) 0.53041(13) 0.0390(6) Uani 1 1 d . . . . .
H2 H 0.346952 0.005864 0.573571 0.058 Uiso 1 1 d R U . . .
O16 O 0.56650(19) 0.8198(3) 0.75748(18) 0.0813(10) Uani 1 1 d . . . . .
H16 H 0.560842 0.778672 0.726168 0.122 Uiso 1 1 d R U . . .
C1 C 0.0288(2) -0.2527(3) 0.3877(2) 0.0447(9) Uani 1 1 d . . . . .
H1A H 0.019709 -0.293929 0.349348 0.054 Uiso 1 1 calc R U . . .
C2 C 0.07839(19) -0.1806(2) 0.40485(19) 0.0387(8) Uani 1 1 d . . . . .
H2A H 0.103726 -0.172807 0.378727 0.046 Uiso 1 1 calc R U . . .
C3 C 0.09091(17) -0.1193(2) 0.46081(17) 0.0318(7) Uani 1 1 d . . . . .
C4 C 0.14227(17) -0.0409(2) 0.47740(16) 0.0297(7) Uani 1 1 d . . . . .
C5 C 0.15254(16) 0.0258(2) 0.53284(16) 0.0271(7) Uani 1 1 d . . . . .
C6 C 0.19779(16) 0.1040(2) 0.54725(16) 0.0256(6) Uani 1 1 d . . . . .
C7 C 0.20532(16) 0.1700(2) 0.60114(16) 0.0274(7) Uani 1 1 d . . . . .
C8 C 0.17160(18) 0.1533(2) 0.64133(17) 0.0348(8) Uani 1 1 d . . . . .
H8A H 0.178984 0.195136 0.678917 0.042 Uiso 1 1 calc R U . . .
C9 C 0.12667(18) 0.0751(2) 0.62699(17) 0.0353(8) Uani 1 1 d . . . . .
H9A H 0.103549 0.064263 0.654922 0.042 Uiso 1 1 calc R U . . .
C10 C 0.11533(17) 0.0134(2) 0.57290(16) 0.0295(7) Uani 1 1 d . . . . .
C11 C 0.06265(18) -0.0633(2) 0.55594(18) 0.0342(7) Uani 1 1 d . . . . .
C12 C 0.05343(17) -0.1313(2) 0.49917(18) 0.0330(7) Uani 1 1 d . . . . .
C13 C 0.00455(18) -0.2052(2) 0.48177(19) 0.0388(8) Uani 1 1 d . . . . .
H13A H -0.020451 -0.214489 0.508083 0.047 Uiso 1 1 calc R U . . .
C14 C -0.0074(2) -0.2648(2) 0.4261(2) 0.0446(9) Uani 1 1 d . . . . .
H14A H -0.041026 -0.314823 0.414180 0.054 Uiso 1 1 calc R U . . .
C15 C 0.6001(2) 0.3725(3) 0.5488(2) 0.0460(9) Uani 1 1 d . . . . .
H15A H 0.618881 0.324079 0.531237 0.055 Uiso 1 1 calc R U . . .
C16 C 0.54139(18) 0.3536(3) 0.55752(19) 0.0384(8) Uani 1 1 d . . . . .
H16A H 0.519575 0.292542 0.545439 0.046 Uiso 1 1 calc R U . . .
C17 C 0.51423(17) 0.4240(2) 0.58393(16) 0.0310(7) Uani 1 1 d . . . . .
C18 C 0.45051(17) 0.4037(2) 0.59190(16) 0.0291(7) Uani 1 1 d . . . . .
C19 C 0.42678(16) 0.4738(2) 0.62589(16) 0.0275(7) Uani 1 1 d . . . . .
C20 C 0.37279(17) 0.4533(2) 0.64295(16) 0.0279(7) Uani 1 1 d . . . . .
C21 C 0.35228(17) 0.5210(2) 0.67986(16) 0.0298(7) Uani 1 1 d . . . . .
C22 C 0.38684(19) 0.6083(2) 0.69943(18) 0.0359(8) Uani 1 1 d . . . . .
H22A H 0.373820 0.653661 0.724322 0.043 Uiso 1 1 calc R U . . .
C23 C 0.44025(18) 0.6289(2) 0.68258(18) 0.0365(8) Uani 1 1 d . . . . .
H23A H 0.463229 0.689102 0.695997 0.044 Uiso 1 1 calc R U . . .
C24 C 0.46146(17) 0.5650(2) 0.64685(17) 0.0314(7) Uani 1 1 d . . . . .
C25 C 0.51935(18) 0.5899(2) 0.63167(18) 0.0355(8) Uani 1 1 d . . . . .
C26 C 0.54660(17) 0.5143(2) 0.60209(17) 0.0331(7) Uani 1 1 d . . . . .
C27 C 0.60542(18) 0.5319(3) 0.59222(18) 0.0388(8) Uani 1 1 d . . . . .
H27A H 0.627577 0.592822 0.603885 0.047 Uiso 1 1 calc R U . . .
C28 C 0.63169(19) 0.4617(3) 0.5657(2) 0.0436(9) Uani 1 1 d . . . . .
H28A H 0.671658 0.474501 0.558921 0.052 Uiso 1 1 calc R U . . .
C290 C 0.1131(3) 0.1507(4) 0.3283(3) 0.0566(17) Uiso 0.716(7) 1 d D . P A 1
H290 H 0.103724 0.186659 0.363325 0.068 Uiso 0.716(7) 1 calc R U P A 1
C300 C 0.1128(4) 0.2242(5) 0.2780(4) 0.099(3) Uiso 0.716(7) 1 d D . P A 1
H30A H 0.141895 0.278657 0.303887 0.148 Uiso 0.716(7) 1 calc R U P A 1
H30B H 0.064594 0.246007 0.248864 0.148 Uiso 0.716(7) 1 calc R U P A 1
H30C H 0.131501 0.196235 0.248238 0.148 Uiso 0.716(7) 1 calc R U P A 1
C310 C 0.0587(3) 0.0758(4) 0.3005(3) 0.069(2) Uiso 0.716(7) 1 d D . P A 1
H31A H 0.070180 0.030218 0.272592 0.104 Uiso 0.716(7) 1 calc R U P A 1
H31B H 0.013130 0.105414 0.270925 0.104 Uiso 0.716(7) 1 calc R U P A 1
H31C H 0.056493 0.042002 0.339366 0.104 Uiso 0.716(7) 1 calc R U P A 1
C291 C 0.1383(7) 0.1908(10) 0.3297(6) 0.072(5) Uiso 0.284(7) 1 d D . P A 2
H291 H 0.169924 0.246208 0.335134 0.087 Uiso 0.284(7) 1 calc R U P A 2
C301 C 0.1018(8) 0.1683(13) 0.2533(5) 0.079(6) Uiso 0.284(7) 1 d D . P A 2
H30D H 0.136228 0.166043 0.235223 0.119 Uiso 0.284(7) 1 calc R U P A 2
H30E H 0.066956 0.218032 0.228565 0.119 Uiso 0.284(7) 1 calc R U P A 2
H30F H 0.078393 0.106053 0.246091 0.119 Uiso 0.284(7) 1 calc R U P A 2
C311 C 0.0936(8) 0.2211(13) 0.3626(9) 0.094(7) Uiso 0.284(7) 1 d D . P A 2
H31D H 0.062883 0.167986 0.360747 0.141 Uiso 0.284(7) 1 calc R U P A 2
H31E H 0.064915 0.276170 0.337116 0.141 Uiso 0.284(7) 1 calc R U P A 2
H31F H 0.123435 0.238994 0.411413 0.141 Uiso 0.284(7) 1 calc R U P A 2
C320 C 0.2538(3) -0.0629(4) 0.3198(3) 0.0484(17) Uiso 0.707(10) 1 d D . P B 1
H320 H 0.240413 -0.004704 0.289299 0.058 Uiso 0.707(10) 1 calc R U P B 1
C330 C 0.3123(4) -0.1094(6) 0.3138(5) 0.086(3) Uiso 0.707(10) 1 d D . P B 1
H33A H 0.354544 -0.069847 0.337037 0.128 Uiso 0.707(10) 1 calc R U P B 1
H33B H 0.300408 -0.116783 0.264297 0.128 Uiso 0.707(10) 1 calc R U P B 1
H33C H 0.321026 -0.172584 0.336104 0.128 Uiso 0.707(10) 1 calc R U P B 1
C340 C 0.1888(3) -0.1237(5) 0.2972(4) 0.069(2) Uiso 0.707(10) 1 d D . P B 1
H34A H 0.198317 -0.176375 0.330480 0.103 Uiso 0.707(10) 1 calc R U P B 1
H34B H 0.175396 -0.149844 0.250518 0.103 Uiso 0.707(10) 1 calc R U P B 1
H34C H 0.150414 -0.084279 0.295992 0.103 Uiso 0.707(10) 1 calc R U P B 1
C321 C 0.2615(7) -0.1045(11) 0.3401(6) 0.080(6) Uiso 0.293(10) 1 d D . P B 2
H321 H 0.240190 -0.157121 0.355671 0.096 Uiso 0.293(10) 1 calc R U P B 2
C331 C 0.3250(7) -0.1478(11) 0.3419(8) 0.063(5) Uiso 0.293(10) 1 d D . P B 2
H33D H 0.358955 -0.097279 0.347588 0.095 Uiso 0.293(10) 1 calc R U P B 2
H33E H 0.312487 -0.182125 0.297967 0.095 Uiso 0.293(10) 1 calc R U P B 2
H33F H 0.345767 -0.192673 0.381146 0.095 Uiso 0.293(10) 1 calc R U P B 2
C341 C 0.2049(8) -0.0751(14) 0.2707(6) 0.100(8) Uiso 0.293(10) 1 d D . P B 2
H34D H 0.208066 -0.005989 0.264502 0.149 Uiso 0.293(10) 1 calc R U P B 2
H34E H 0.159168 -0.090061 0.268219 0.149 Uiso 0.293(10) 1 calc R U P B 2
H34F H 0.210111 -0.109679 0.233744 0.149 Uiso 0.293(10) 1 calc R U P B 2
C35 C 0.3502(2) -0.1240(3) 0.5350(2) 0.0523(10) Uani 1 1 d . . . . .
H35A H 0.359399 -0.129838 0.493545 0.063 Uiso 1 1 calc R U . . .
C36 C 0.2984(2) -0.2002(3) 0.5283(3) 0.0647(13) Uani 1 1 d . . . . .
H36A H 0.256738 -0.194248 0.482834 0.097 Uiso 1 1 calc R U . . .
H36B H 0.284882 -0.192919 0.565799 0.097 Uiso 1 1 calc R U . . .
H36C H 0.319666 -0.263413 0.531764 0.097 Uiso 1 1 calc R U . . .
C37 C 0.4187(2) -0.1305(3) 0.5984(3) 0.0706(14) Uani 1 1 d . . . . .
H37A H 0.447868 -0.075631 0.600073 0.106 Uiso 1 1 calc R U . . .
H37B H 0.442319 -0.190019 0.597081 0.106 Uiso 1 1 calc R U . . .
H37C H 0.411218 -0.130297 0.640097 0.106 Uiso 1 1 calc R U . . .
C38 C 0.3689(2) 0.1762(3) 0.43912(19) 0.0404(9) Uani 1 1 d . . . . .
H38A H 0.390309 0.239421 0.459690 0.048 Uiso 1 1 calc R U . . .
C39 C 0.3266(2) 0.1899(3) 0.3611(2) 0.0568(12) Uani 1 1 d . . . . .
H39A H 0.288240 0.234901 0.351511 0.085 Uiso 1 1 calc R U . . .
H39B H 0.307309 0.128186 0.338930 0.085 Uiso 1 1 calc R U . . .
H39C H 0.356984 0.215562 0.342133 0.085 Uiso 1 1 calc R U . . .
C40 C 0.4271(2) 0.1053(3) 0.4600(3) 0.0685(14) Uani 1 1 d . . . . .
H40A H 0.452276 0.101084 0.511179 0.103 Uiso 1 1 calc R U . . .
H40B H 0.459520 0.125948 0.442121 0.103 Uiso 1 1 calc R U . . .
H40C H 0.407768 0.042373 0.440570 0.103 Uiso 1 1 calc R U . . .
C41 C 0.1456(2) 0.4975(3) 0.5380(2) 0.0483(10) Uani 1 1 d . . . . .
H41A H 0.134487 0.516239 0.576716 0.058 Uiso 1 1 calc R U . . .
C42 C 0.0785(2) 0.4661(4) 0.4762(3) 0.0724(14) Uani 1 1 d . . . . .
H42A H 0.058421 0.411893 0.489856 0.109 Uiso 1 1 calc R U . . .
H42B H 0.088407 0.446769 0.437837 0.109 Uiso 1 1 calc R U . . .
H42C H 0.045006 0.519417 0.460819 0.109 Uiso 1 1 calc R U . . .
C43 C 0.1796(3) 0.5820(3) 0.5219(2) 0.0648(12) Uani 1 1 d . . . . .
H43A H 0.223307 0.598292 0.563339 0.097 Uiso 1 1 calc R U . . .
H43B H 0.147709 0.637000 0.508525 0.097 Uiso 1 1 calc R U . . .
H43C H 0.189901 0.565608 0.483187 0.097 Uiso 1 1 calc R U . . .
C44 C 0.1750(3) 0.4384(4) 0.7347(3) 0.0786(16) Uani 1 1 d . . . . .
H44A H 0.194486 0.503928 0.736273 0.094 Uiso 1 1 calc R U . . .
C45 C 0.2130(3) 0.4066(5) 0.8036(3) 0.096(2) Uani 1 1 d . . . . .
H45A H 0.263085 0.405159 0.816222 0.144 Uiso 1 1 calc R U . . .
H45B H 0.197427 0.342096 0.807931 0.144 Uiso 1 1 calc R U . . .
H45C H 0.205249 0.450323 0.835048 0.144 Uiso 1 1 calc R U . . .
C46 C 0.0989(2) 0.4567(4) 0.7075(3) 0.0679(14) Uani 1 1 d . . . . .
H46A H 0.080057 0.484314 0.660442 0.102 Uiso 1 1 calc R U . . .
H46B H 0.091533 0.501655 0.738545 0.102 Uiso 1 1 calc R U . . .
H46C H 0.074715 0.396355 0.705496 0.102 Uiso 1 1 calc R U . . .
C47 C 0.3558(2) 0.2234(3) 0.7796(2) 0.0537(11) Uani 1 1 d . . . . .
H47A H 0.340922 0.168388 0.746094 0.064 Uiso 1 1 calc R U . . .
C48 C 0.4319(3) 0.2422(4) 0.8031(3) 0.0772(15) Uani 1 1 d . . . . .
H48A H 0.438897 0.261528 0.762937 0.116 Uiso 1 1 calc R U . . .
H48B H 0.458827 0.183742 0.823775 0.116 Uiso 1 1 calc R U . . .
H48C H 0.447986 0.293471 0.838109 0.116 Uiso 1 1 calc R U . . .
C49 C 0.3392(3) 0.1995(4) 0.8393(3) 0.0842(17) Uani 1 1 d . . . . .
H49A H 0.289280 0.184143 0.820449 0.126 Uiso 1 1 calc R U . . .
H49B H 0.350453 0.254586 0.870834 0.126 Uiso 1 1 calc R U . . .
H49C H 0.367242 0.144155 0.865176 0.126 Uiso 1 1 calc R U . . .
C50 C 0.6050(3) 0.9055(4) 0.7635(3) 0.0738(14) Uani 1 1 d . . . . .
H50A H 0.601164 0.921389 0.716545 0.089 Uiso 1 1 calc R U . . .
C51 C 0.6806(3) 0.8926(5) 0.8138(3) 0.101(2) Uani 1 1 d . . . . .
H51A H 0.700827 0.842895 0.796330 0.151 Uiso 1 1 calc R U . . .
H51B H 0.685032 0.873467 0.859461 0.151 Uiso 1 1 calc R U . . .
H51C H 0.705594 0.953117 0.818531 0.151 Uiso 1 1 calc R U . . .
C52 C 0.5742(3) 0.9820(5) 0.7846(4) 0.116(2) Uani 1 1 d . . . . .
H52A H 0.523801 0.985090 0.752837 0.174 Uiso 1 1 calc R U . . .
H52B H 0.596218 1.042811 0.782932 0.174 Uiso 1 1 calc R U . . .
H52C H 0.581463 0.970428 0.832401 0.174 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -14.9734 3.7046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Ho1 O6 161.16(7) . . ?
O13 Ho1 O7 91.29(8) . . ?
O6 Ho1 O7 71.79(8) . . ?
O13 Ho1 O2 65.69(7) . . ?
O6 Ho1 O2 131.62(7) . . ?
O7 Ho1 O2 156.57(7) . . ?
O13 Ho1 O4 132.64(7) . . ?
O6 Ho1 O4 65.12(7) . . ?
O7 Ho1 O4 135.94(7) . . ?
O2 Ho1 O4 66.96(7) . . ?
O13 Ho1 Cl2 87.10(6) . . ?
O6 Ho1 Cl2 99.84(6) . . ?
O7 Ho1 Cl2 86.92(6) . . ?
O2 Ho1 Cl2 87.61(6) . . ?
O4 Ho1 Cl2 91.55(6) . . ?
O13 Ho1 Cl1 86.07(6) . . ?
O6 Ho1 Cl1 85.13(6) . . ?
O7 Ho1 Cl1 87.96(6) . . ?
O2 Ho1 Cl1 94.38(6) . . ?
O4 Ho1 Cl1 96.96(6) . . ?
Cl2 Ho1 Cl1 171.37(3) . . ?
O13 Ho1 Ti2 30.93(5) . . ?
O6 Ho1 Ti2 164.96(6) . . ?
O7 Ho1 Ti2 122.15(6) . . ?
O2 Ho1 Ti2 34.76(5) . . ?
O4 Ho1 Ti2 101.71(5) . . ?
Cl2 Ho1 Ti2 87.28(2) . . ?
Cl1 Ho1 Ti2 89.57(2) . . ?
O13 Ho1 Ti1 162.57(6) . . ?
O6 Ho1 Ti1 33.59(5) . . ?
O7 Ho1 Ti1 105.26(5) . . ?
O2 Ho1 Ti1 98.09(5) . . ?
O4 Ho1 Ti1 31.69(5) . . ?
Cl2 Ho1 Ti1 99.01(2) . . ?
Cl1 Ho1 Ti1 89.04(2) . . ?
Ti2 Ho1 Ti1 132.478(15) . . ?
O11 Ti1 O10 100.22(12) . . ?
O11 Ti1 O5 99.43(11) . . ?
O10 Ti1 O5 94.27(10) . . ?
O11 Ti1 O4 90.35(10) . . ?
O10 Ti1 O4 112.26(10) . . ?
O5 Ti1 O4 149.68(9) . . ?
O11 Ti1 O6 94.74(11) . . ?
O10 Ti1 O6 163.85(10) . . ?
O5 Ti1 O6 77.18(8) . . ?
O4 Ti1 O6 73.44(8) . . ?
O11 Ti1 O9 168.90(11) . . ?
O10 Ti1 O9 85.21(11) . . ?
O5 Ti1 O9 89.73(10) . . ?
O4 Ti1 O9 78.61(9) . . ?
O6 Ti1 O9 81.12(9) . . ?
O11 Ti1 Ho1 96.00(8) . . ?
O10 Ti1 Ho1 145.33(8) . . ?
O5 Ti1 Ho1 113.07(7) . . ?
O4 Ti1 Ho1 36.89(6) . . ?
O6 Ti1 Ho1 36.73(5) . . ?
O9 Ti1 Ho1 74.50(6) . . ?
O12 Ti2 O14 99.92(12) . . ?
O12 Ti2 O13 100.49(11) . . ?
O14 Ti2 O13 104.09(10) . . ?
O12 Ti2 O1 89.22(11) . . ?
O14 Ti2 O1 95.10(10) . . ?
O13 Ti2 O1 156.51(9) . . ?
O12 Ti2 O2 95.20(10) . . ?
O14 Ti2 O2 164.25(11) . . ?
O13 Ti2 O2 77.24(8) . . ?
O1 Ti2 O2 80.63(8) . . ?
O12 Ti2 O15 168.75(11) . . ?
O14 Ti2 O15 85.59(11) . . ?
O13 Ti2 O15 87.54(9) . . ?
O1 Ti2 O15 80.48(9) . . ?
O2 Ti2 O15 78.76(9) . . ?
O12 Ti2 Ho1 99.58(8) . . ?
O14 Ti2 Ho1 139.65(8) . . ?
O13 Ti2 Ho1 37.43(6) . . ?
O1 Ti2 Ho1 120.13(6) . . ?
O2 Ti2 Ho1 39.82(6) . . ?
O15 Ti2 Ho1 81.94(6) . . ?
C4 O1 Ti2 137.0(2) . . ?
C6 O2 Ti2 132.97(18) . . ?
C6 O2 Ho1 120.56(18) . . ?
Ti2 O2 Ho1 105.42(9) . . ?
C7 O4 Ti1 129.21(19) . . ?
C7 O4 Ho1 119.36(18) . . ?
Ti1 O4 Ho1 111.42(9) . . ?
C21 O5 Ti1 118.97(19) . . ?
C20 O6 Ti1 113.82(18) . . ?
C20 O6 Ho1 135.41(19) . . ?
Ti1 O6 Ho1 109.68(9) . . ?
C18 O7 Ho1 140.0(2) . . ?
C41 O9 Ti1 130.4(2) . . ?
C41 O9 H1 108.7 . . ?
Ti1 O9 H1 117.6 . . ?
C44 O10 Ti1 137.4(3) . . ?
C47 O11 Ti1 151.4(2) . . ?
C291 O12 Ti2 157.7(6) . . ?
C290 O12 Ti2 154.1(3) . . ?
C38 O13 Ti2 128.59(19) . . ?
C38 O13 Ho1 118.92(18) . . ?
Ti2 O13 Ho1 111.64(9) . . ?
C321 O14 Ti2 152.3(6) . . ?
C320 O14 Ti2 139.2(3) . . ?
C35 O15 Ti2 129.1(2) . . ?
C35 O15 H2 108.6 . . ?
Ti2 O15 H2 116.6 . . ?
C50 O16 H16 120.4 . . ?
C14 C1 C2 120.3(3) . . ?
C14 C1 H1A 119.9 . . ?
C2 C1 H1A 119.9 . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 C12 119.8(3) . . ?
C2 C3 C4 119.3(3) . . ?
C12 C3 C4 120.9(3) . . ?
O1 C4 C5 123.2(3) . . ?
O1 C4 C3 117.4(3) . . ?
C5 C4 C3 119.4(3) . . ?
C6 C5 C10 119.0(3) . . ?
C6 C5 C4 120.9(3) . . ?
C10 C5 C4 120.2(3) . . ?
O2 C6 C5 125.0(3) . . ?
O2 C6 C7 115.5(3) . . ?
C5 C6 C7 119.5(3) . . ?
O4 C7 C8 124.3(3) . . ?
O4 C7 C6 115.5(3) . . ?
C8 C7 C6 120.2(3) . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C5 120.2(3) . . ?
C9 C10 C11 118.8(3) . . ?
C5 C10 C11 121.0(3) . . ?
O3 C11 C10 121.8(3) . . ?
O3 C11 C12 120.4(3) . . ?
C10 C11 C12 117.7(3) . . ?
C13 C12 C3 119.7(3) . . ?
C13 C12 C11 119.6(3) . . ?
C3 C12 C11 120.7(3) . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C1 C14 C13 120.8(3) . . ?
C1 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C16 C15 C28 120.3(4) . . ?
C16 C15 H15A 119.9 . . ?
C28 C15 H15A 119.9 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C26 120.1(3) . . ?
C16 C17 C18 119.6(3) . . ?
C26 C17 C18 120.3(3) . . ?
O7 C18 C19 123.0(3) . . ?
O7 C18 C17 117.9(3) . . ?
C19 C18 C17 119.1(3) . . ?
C20 C19 C24 118.1(3) . . ?
C20 C19 C18 121.4(3) . . ?
C24 C19 C18 120.4(3) . . ?
O6 C20 C19 125.5(3) . . ?
O6 C20 C21 113.5(3) . . ?
C19 C20 C21 121.0(3) . . ?
O5 C21 C22 124.1(3) . . ?
O5 C21 C20 116.4(3) . . ?
C22 C21 C20 119.5(3) . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 122.3(3) . . ?
C22 C23 H23A 118.8 . . ?
C24 C23 H23A 118.8 . . ?
C23 C24 C19 119.3(3) . . ?
C23 C24 C25 120.0(3) . . ?
C19 C24 C25 120.7(3) . . ?
O8 C25 C24 121.8(3) . . ?
O8 C25 C26 120.3(3) . . ?
C24 C25 C26 117.9(3) . . ?
C27 C26 C17 118.8(3) . . ?
C27 C26 C25 120.1(3) . . ?
C17 C26 C25 121.0(3) . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C27 C28 C15 120.3(3) . . ?
C27 C28 H28A 119.9 . . ?
C15 C28 H28A 119.9 . . ?
O12 C290 C310 113.4(5) . . ?
O12 C290 C300 109.2(5) . . ?
C310 C290 C300 117.0(5) . . ?
O12 C290 H290 105.4 . . ?
C310 C290 H290 105.4 . . ?
C300 C290 H290 105.4 . . ?
C290 C300 H30A 109.5 . . ?
C290 C300 H30B 109.5 . . ?
H30A C300 H30B 109.5 . . ?
C290 C300 H30C 109.5 . . ?
H30A C300 H30C 109.5 . . ?
H30B C300 H30C 109.5 . . ?
C290 C310 H31A 109.5 . . ?
C290 C310 H31B 109.5 . . ?
H31A C310 H31B 109.5 . . ?
C290 C310 H31C 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
O12 C291 C311 111.4(9) . . ?
O12 C291 C301 109.6(9) . . ?
C311 C291 C301 117.0(9) . . ?
O12 C291 H291 106.0 . . ?
C311 C291 H291 106.0 . . ?
C301 C291 H291 106.0 . . ?
C291 C301 H30D 109.5 . . ?
C291 C301 H30E 109.5 . . ?
H30D C301 H30E 109.5 . . ?
C291 C301 H30F 109.5 . . ?
H30D C301 H30F 109.5 . . ?
H30E C301 H30F 109.5 . . ?
C291 C311 H31D 109.5 . . ?
C291 C311 H31E 109.5 . . ?
H31D C311 H31E 109.5 . . ?
C291 C311 H31F 109.5 . . ?
H31D C311 H31F 109.5 . . ?
H31E C311 H31F 109.5 . . ?
O14 C320 C330 110.2(5) . . ?
O14 C320 C340 108.9(4) . . ?
C330 C320 C340 115.0(5) . . ?
O14 C320 H320 107.5 . . ?
C330 C320 H320 107.5 . . ?
C340 C320 H320 107.5 . . ?
C320 C330 H33A 109.5 . . ?
C320 C330 H33B 109.5 . . ?
H33A C330 H33B 109.5 . . ?
C320 C330 H33C 109.5 . . ?
H33A C330 H33C 109.5 . . ?
H33B C330 H33C 109.5 . . ?
C320 C340 H34A 109.5 . . ?
C320 C340 H34B 109.5 . . ?
H34A C340 H34B 109.5 . . ?
C320 C340 H34C 109.5 . . ?
H34A C340 H34C 109.5 . . ?
H34B C340 H34C 109.5 . . ?
O14 C321 C331 113.5(9) . . ?
O14 C321 C341 111.0(9) . . ?
C331 C321 C341 117.3(10) . . ?
O14 C321 H321 104.5 . . ?
C331 C321 H321 104.5 . . ?
C341 C321 H321 104.5 . . ?
C321 C331 H33D 109.5 . . ?
C321 C331 H33E 109.5 . . ?
H33D C331 H33E 109.5 . . ?
C321 C331 H33F 109.5 . . ?
H33D C331 H33F 109.5 . . ?
H33E C331 H33F 109.5 . . ?
C321 C341 H34D 109.5 . . ?
C321 C341 H34E 109.5 . . ?
H34D C341 H34E 109.5 . . ?
C321 C341 H34F 109.5 . . ?
H34D C341 H34F 109.5 . . ?
H34E C341 H34F 109.5 . . ?
O15 C35 C37 111.1(3) . . ?
O15 C35 C36 108.3(3) . . ?
C37 C35 C36 115.1(4) . . ?
O15 C35 H35A 107.3 . . ?
C37 C35 H35A 107.3 . . ?
C36 C35 H35A 107.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O13 C38 C40 109.5(3) . . ?
O13 C38 C39 110.3(3) . . ?
C40 C38 C39 114.4(4) . . ?
O13 C38 H38A 107.5 . . ?
C40 C38 H38A 107.5 . . ?
C39 C38 H38A 107.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O9 C41 C43 109.7(3) . . ?
O9 C41 C42 109.4(3) . . ?
C43 C41 C42 113.0(4) . . ?
O9 C41 H41A 108.2 . . ?
C43 C41 H41A 108.2 . . ?
C42 C41 H41A 108.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 O10 117.3(5) . . ?
C45 C44 C46 118.4(5) . . ?
O10 C44 C46 109.8(4) . . ?
C45 C44 H44A 102.8 . . ?
O10 C44 H44A 102.8 . . ?
C46 C44 H44A 102.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O11 C47 C48 109.9(4) . . ?
O11 C47 C49 108.0(4) . . ?
C48 C47 C49 113.2(4) . . ?
O11 C47 H47A 108.5 . . ?
C48 C47 H47A 108.5 . . ?
C49 C47 H47A 108.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O16 C50 C52 108.8(5) . . ?
O16 C50 C51 110.9(5) . . ?
C52 C50 C51 111.5(5) . . ?
O16 C50 H50A 108.5 . . ?
C52 C50 H50A 108.5 . . ?
C51 C50 H50A 108.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O13 2.297(2) . ?
Ho1 O6 2.304(2) . ?
Ho1 O7 2.319(2) . ?
Ho1 O2 2.334(2) . ?
Ho1 O4 2.339(2) . ?
Ho1 Cl2 2.6087(9) . ?
Ho1 Cl1 2.6349(9) . ?
Ho1 Ti2 3.5132(6) . ?
Ho1 Ti1 3.6267(6) . ?
Ti1 O11 1.776(2) . ?
Ti1 O10 1.790(2) . ?
Ti1 O5 1.944(2) . ?
Ti1 O4 2.047(2) . ?
Ti1 O6 2.131(2) . ?
Ti1 O9 2.167(2) . ?
Ti2 O12 1.754(2) . ?
Ti2 O14 1.787(2) . ?
Ti2 O13 1.943(2) . ?
Ti2 O1 2.069(2) . ?
Ti2 O2 2.078(2) . ?
Ti2 O15 2.192(2) . ?
O1 C4 1.249(4) . ?
O2 C6 1.321(4) . ?
O3 C11 1.218(4) . ?
O4 C7 1.343(4) . ?
O5 C21 1.323(4) . ?
O6 C20 1.329(4) . ?
O7 C18 1.251(4) . ?
O8 C25 1.233(4) . ?
O9 C41 1.439(4) . ?
O9 H1 1.0196 . ?
O10 C44 1.422(5) . ?
O11 C47 1.410(5) . ?
O12 C291 1.430(9) . ?
O12 C290 1.443(5) . ?
O13 C38 1.449(4) . ?
O14 C321 1.418(9) . ?
O14 C320 1.438(5) . ?
O15 C35 1.457(4) . ?
O15 H2 0.9946 . ?
O16 C50 1.426(6) . ?
O16 H16 0.8500 . ?
C1 C14 1.379(5) . ?
C1 C2 1.387(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.399(5) . ?
C2 H2A 0.9500 . ?
C3 C12 1.401(5) . ?
C3 C4 1.476(4) . ?
C4 C5 1.447(4) . ?
C5 C6 1.398(4) . ?
C5 C10 1.428(4) . ?
C6 C7 1.430(4) . ?
C7 C8 1.377(4) . ?
C8 C9 1.394(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.376(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.476(4) . ?
C11 C12 1.487(5) . ?
C12 C13 1.394(5) . ?
C13 C14 1.382(5) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(5) . ?
C15 C28 1.384(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.389(5) . ?
C16 H16A 0.9500 . ?
C17 C26 1.406(5) . ?
C17 C18 1.481(4) . ?
C18 C19 1.446(4) . ?
C19 C20 1.395(4) . ?
C19 C24 1.439(4) . ?
C20 C21 1.427(4) . ?
C21 C22 1.388(4) . ?
C22 C23 1.381(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.383(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.463(5) . ?
C25 C26 1.483(5) . ?
C26 C27 1.394(5) . ?
C27 C28 1.378(5) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C290 C310 1.476(6) . ?
C290 C300 1.487(7) . ?
C290 H290 1.0000 . ?
C300 H30A 0.9800 . ?
C300 H30B 0.9800 . ?
C300 H30C 0.9800 . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C291 C311 1.489(9) . ?
C291 C301 1.494(9) . ?
C291 H291 1.0000 . ?
C301 H30D 0.9800 . ?
C301 H30E 0.9800 . ?
C301 H30F 0.9800 . ?
C311 H31D 0.9800 . ?
C311 H31E 0.9800 . ?
C311 H31F 0.9800 . ?
C320 C330 1.472(6) . ?
C320 C340 1.510(6) . ?
C320 H320 1.0000 . ?
C330 H33A 0.9800 . ?
C330 H33B 0.9800 . ?
C330 H33C 0.9800 . ?
C340 H34A 0.9800 . ?
C340 H34B 0.9800 . ?
C340 H34C 0.9800 . ?
C321 C331 1.475(9) . ?
C321 C341 1.487(9) . ?
C321 H321 1.0000 . ?
C331 H33D 0.9800 . ?
C331 H33E 0.9800 . ?
C331 H33F 0.9800 . ?
C341 H34D 0.9800 . ?
C341 H34E 0.9800 . ?
C341 H34F 0.9800 . ?
C35 C37 1.481(6) . ?
C35 C36 1.496(6) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.492(6) . ?
C38 C39 1.510(5) . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.508(6) . ?
C41 C42 1.510(6) . ?
C41 H41A 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.397(7) . ?
C44 C46 1.484(6) . ?
C44 H44A 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.495(7) . ?
C47 C49 1.519(6) . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.434(8) . ?
C50 C51 1.492(7) . ?
C50 H50A 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O16 H16 O8 0.85 2.24 3.088(4) 180.0 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 Ti1 O10 C44 57.3(5) . . . . ?
O5 Ti1 O10 C44 -43.1(4) . . . . ?
O4 Ti1 O10 C44 152.0(4) . . . . ?
O6 Ti1 O10 C44 -100.2(5) . . . . ?
O9 Ti1 O10 C44 -132.4(4) . . . . ?
Ho1 Ti1 O10 C44 173.9(4) . . . . ?
O10 Ti1 O11 C47 124.1(5) . . . . ?
O5 Ti1 O11 C47 -139.8(5) . . . . ?
O4 Ti1 O11 C47 11.4(6) . . . . ?
O6 Ti1 O11 C47 -62.0(6) . . . . ?
O9 Ti1 O11 C47 5.5(10) . . . . ?
Ho1 Ti1 O11 C47 -25.2(6) . . . . ?
O14 Ti2 O12 C291 -150.1(17) . . . . ?
O13 Ti2 O12 C291 -43.6(17) . . . . ?
O1 Ti2 O12 C291 114.9(17) . . . . ?
O2 Ti2 O12 C291 34.3(17) . . . . ?
O15 Ti2 O12 C291 91.3(18) . . . . ?
Ho1 Ti2 O12 C291 -5.6(17) . . . . ?
O14 Ti2 O12 C290 128.6(7) . . . . ?
O13 Ti2 O12 C290 -124.9(7) . . . . ?
O1 Ti2 O12 C290 33.6(7) . . . . ?
O2 Ti2 O12 C290 -46.9(7) . . . . ?
O15 Ti2 O12 C290 10.0(10) . . . . ?
Ho1 Ti2 O12 C290 -86.9(7) . . . . ?
O12 Ti2 O14 C321 -54.0(15) . . . . ?
O13 Ti2 O14 C321 -157.6(15) . . . . ?
O1 Ti2 O14 C321 36.1(15) . . . . ?
O2 Ti2 O14 C321 109.5(16) . . . . ?
O15 Ti2 O14 C321 116.1(15) . . . . ?
Ho1 Ti2 O14 C321 -171.8(15) . . . . ?
O12 Ti2 O14 C320 -7.6(4) . . . . ?
O13 Ti2 O14 C320 -111.1(4) . . . . ?
O1 Ti2 O14 C320 82.5(4) . . . . ?
O2 Ti2 O14 C320 155.9(4) . . . . ?
O15 Ti2 O14 C320 162.5(4) . . . . ?
Ho1 Ti2 O14 C320 -125.4(4) . . . . ?
C14 C1 C2 C3 -0.8(6) . . . . ?
C1 C2 C3 C12 0.2(5) . . . . ?
C1 C2 C3 C4 -178.2(3) . . . . ?
Ti2 O1 C4 C5 -2.3(5) . . . . ?
Ti2 O1 C4 C3 178.4(2) . . . . ?
C2 C3 C4 O1 -4.1(5) . . . . ?
C12 C3 C4 O1 177.6(3) . . . . ?
C2 C3 C4 C5 176.7(3) . . . . ?
C12 C3 C4 C5 -1.7(5) . . . . ?
O1 C4 C5 C6 4.5(5) . . . . ?
C3 C4 C5 C6 -176.3(3) . . . . ?
O1 C4 C5 C10 -176.7(3) . . . . ?
C3 C4 C5 C10 2.5(5) . . . . ?
Ti2 O2 C6 C5 -4.6(5) . . . . ?
Ho1 O2 C6 C5 -171.0(2) . . . . ?
Ti2 O2 C6 C7 176.0(2) . . . . ?
Ho1 O2 C6 C7 9.5(3) . . . . ?
C10 C5 C6 O2 -180.0(3) . . . . ?
C4 C5 C6 O2 -1.1(5) . . . . ?
C10 C5 C6 C7 -0.5(4) . . . . ?
C4 C5 C6 C7 178.3(3) . . . . ?
Ti1 O4 C7 C8 -12.7(5) . . . . ?
Ho1 O4 C7 C8 165.8(3) . . . . ?
Ti1 O4 C7 C6 168.5(2) . . . . ?
Ho1 O4 C7 C6 -13.0(3) . . . . ?
O2 C6 C7 O4 2.3(4) . . . . ?
C5 C6 C7 O4 -177.2(3) . . . . ?
O2 C6 C7 C8 -176.5(3) . . . . ?
C5 C6 C7 C8 4.0(5) . . . . ?
O4 C7 C8 C9 177.4(3) . . . . ?
C6 C7 C8 C9 -3.8(5) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C8 C9 C10 C5 3.3(5) . . . . ?
C8 C9 C10 C11 -174.7(3) . . . . ?
C6 C5 C10 C9 -3.1(5) . . . . ?
C4 C5 C10 C9 178.1(3) . . . . ?
C6 C5 C10 C11 174.9(3) . . . . ?
C4 C5 C10 C11 -3.9(5) . . . . ?
C9 C10 C11 O3 5.6(5) . . . . ?
C5 C10 C11 O3 -172.5(3) . . . . ?
C9 C10 C11 C12 -177.6(3) . . . . ?
C5 C10 C11 C12 4.3(5) . . . . ?
C2 C3 C12 C13 0.8(5) . . . . ?
C4 C3 C12 C13 179.1(3) . . . . ?
C2 C3 C12 C11 -176.1(3) . . . . ?
C4 C3 C12 C11 2.2(5) . . . . ?
O3 C11 C12 C13 -3.6(5) . . . . ?
C10 C11 C12 C13 179.6(3) . . . . ?
O3 C11 C12 C3 173.4(3) . . . . ?
C10 C11 C12 C3 -3.5(5) . . . . ?
C3 C12 C13 C14 -1.1(5) . . . . ?
C11 C12 C13 C14 175.9(3) . . . . ?
C2 C1 C14 C13 0.5(6) . . . . ?
C12 C13 C14 C1 0.5(6) . . . . ?
C28 C15 C16 C17 -0.7(6) . . . . ?
C15 C16 C17 C26 -0.2(5) . . . . ?
C15 C16 C17 C18 178.9(3) . . . . ?
Ho1 O7 C18 C19 5.1(5) . . . . ?
Ho1 O7 C18 C17 -175.7(2) . . . . ?
C16 C17 C18 O7 -5.4(5) . . . . ?
C26 C17 C18 O7 173.7(3) . . . . ?
C16 C17 C18 C19 173.8(3) . . . . ?
C26 C17 C18 C19 -7.0(4) . . . . ?
O7 C18 C19 C20 7.7(5) . . . . ?
C17 C18 C19 C20 -171.5(3) . . . . ?
O7 C18 C19 C24 -176.1(3) . . . . ?
C17 C18 C19 C24 4.7(4) . . . . ?
Ti1 O6 C20 C19 177.9(2) . . . . ?
Ho1 O6 C20 C19 -15.6(5) . . . . ?
Ti1 O6 C20 C21 -1.3(3) . . . . ?
Ho1 O6 C20 C21 165.2(2) . . . . ?
C24 C19 C20 O6 -178.8(3) . . . . ?
C18 C19 C20 O6 -2.5(5) . . . . ?
C24 C19 C20 C21 0.3(4) . . . . ?
C18 C19 C20 C21 176.6(3) . . . . ?
Ti1 O5 C21 C22 -176.6(3) . . . . ?
Ti1 O5 C21 C20 3.4(4) . . . . ?
O6 C20 C21 O5 -1.2(4) . . . . ?
C19 C20 C21 O5 179.6(3) . . . . ?
O6 C20 C21 C22 178.8(3) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
O5 C21 C22 C23 -179.6(3) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C22 C23 C24 C19 0.4(5) . . . . ?
C22 C23 C24 C25 -178.7(3) . . . . ?
C20 C19 C24 C23 -0.3(5) . . . . ?
C18 C19 C24 C23 -176.6(3) . . . . ?
C20 C19 C24 C25 178.8(3) . . . . ?
C18 C19 C24 C25 2.5(5) . . . . ?
C23 C24 C25 O8 -7.3(5) . . . . ?
C19 C24 C25 O8 173.7(3) . . . . ?
C23 C24 C25 C26 171.8(3) . . . . ?
C19 C24 C25 C26 -7.3(5) . . . . ?
C16 C17 C26 C27 0.8(5) . . . . ?
C18 C17 C26 C27 -178.3(3) . . . . ?
C16 C17 C26 C25 -178.8(3) . . . . ?
C18 C17 C26 C25 2.0(5) . . . . ?
O8 C25 C26 C27 4.5(5) . . . . ?
C24 C25 C26 C27 -174.6(3) . . . . ?
O8 C25 C26 C17 -175.9(3) . . . . ?
C24 C25 C26 C17 5.0(5) . . . . ?
C17 C26 C27 C28 -0.5(5) . . . . ?
C25 C26 C27 C28 179.1(3) . . . . ?
C26 C27 C28 C15 -0.3(6) . . . . ?
C16 C15 C28 C27 1.0(6) . . . . ?
Ti2 O12 C290 C310 -65.9(9) . . . . ?
Ti2 O12 C290 C300 161.7(6) . . . . ?
Ti2 O12 C291 C311 -64(2) . . . . ?
Ti2 O12 C291 C301 165.4(11) . . . . ?
Ti2 O14 C320 C330 159.7(4) . . . . ?
Ti2 O14 C320 C340 -73.3(6) . . . . ?
Ti2 O14 C321 C331 -171.2(10) . . . . ?
Ti2 O14 C321 C341 54(2) . . . . ?
Ti2 O15 C35 C37 147.1(3) . . . . ?
Ti2 O15 C35 C36 -85.5(4) . . . . ?
Ti2 O13 C38 C40 -79.6(4) . . . . ?
Ho1 O13 C38 C40 111.8(3) . . . . ?
Ti2 O13 C38 C39 47.1(4) . . . . ?
Ho1 O13 C38 C39 -121.4(3) . . . . ?
Ti1 O9 C41 C43 99.6(4) . . . . ?
Ti1 O9 C41 C42 -136.0(3) . . . . ?
Ti1 O10 C44 C45 -56.6(8) . . . . ?
Ti1 O10 C44 C46 164.4(3) . . . . ?
Ti1 O11 C47 C48 101.2(6) . . . . ?
Ti1 O11 C47 C49 -134.9(5) . . . . ?
